CID 591506

N-(4-chloro-2-nitrophenyl)-4-nitrobenzamide

Structural Information

Molecular Formula
C13H8ClN3O5
SMILES
C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8ClN3O5/c14-9-3-6-11(12(7-9)17(21)22)15-13(18)8-1-4-10(5-2-8)16(19)20/h1-7H,(H,15,18)
InChIKey
IALMNKFBYSABBZ-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-nitrophenyl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.01526 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02254 169.5
[M+Na]+ 344.00448 174.4
[M-H]- 320.00798 175.6
[M+NH4]+ 339.04908 181.4
[M+K]+ 359.97842 162.8
[M+H-H2O]+ 304.01252 171.3
[M+HCOO]- 366.01346 190.9
[M+CH3COO]- 380.02911 195.6
[M+Na-2H]- 341.98993 176.4
[M]+ 321.01471 168.1
[M]- 321.01581 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.